2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene

C13H17BrF2 — CID 114934964

IUPAC2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene
SMILESCC(C)(C)C(CBr)Cc1c(F)cccc1F
InChIInChI=1S/C13H17BrF2/c1-13(2,3)9(8-14)7-10-11(15)5-4-6-12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyMOFGRPSZOPVLQF-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.56
Rot. Bonds3

About 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene

2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene (PubChem CID 114934964) has the molecular formula C13H17BrF2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene
PubChem CID114934964
Molecular FormulaC13H17BrF2
Molecular Weight291.18 g/mol
Exact Mass290.05
IUPAC Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene
SMILESCC(C)(C)C(CBr)Cc1c(F)cccc1F
InChIInChI=1S/C13H17BrF2/c1-13(2,3)9(8-14)7-10-11(15)5-4-6-12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyMOFGRPSZOPVLQF-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-fluorobenzene
CID 83143186
2-(3-bromo-2-methylpropyl)-1,3-difluorobenzene
CID 64671779
2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene
CID 114934926
1-bromo-3-[2-(bromomethyl)-3,3-dimethylbutyl]benzene
CID 83142669
2-[3-bromo-2-(4-methylphenyl)propyl]-1,3-difluorobenzene
CID 114934950
N-tert-butyl-4-(2,6-difluorophenyl)-2,3-dimethylbutan-1-amine
CID 114935164
2-(3-chloro-2-methylpropyl)-1,3-difluorobenzene
CID 18989689
2-bromo-N-[1-(2,6-difluorophenyl)propan-2-yl]-2-methylpropanamide
CID 114328026
2-(bromomethyl)-1,3-difluorobenzene;hydrochloride
CID 175540499
1-(tert-butylamino)-3-(2,6-difluorophenyl)propan-2-ol
CID 114934806
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2,4-dichlorobenzene
CID 83142051
1-(2,6-difluorophenyl)butane-2,3-diol
CID 103452859

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene?
The IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene (CID 114934964) is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene is CC(C)(C)C(CBr)Cc1c(F)cccc1F.
What is the InChIKey of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene?
The InChIKey is MOFGRPSZOPVLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2/c1-13(2,3)9(8-14)7-10-11(15)5-4-6-12(10)16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene?
2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene has a molecular weight of 291.18 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-difluorobenzene is sourced from PubChem (CID 114934964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).